MMsINC Database Search


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MMsINC code: MMs02017990

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

S(Cc1ccc(cc1)C)C1=NCCN1C(=O)C1CCCC1

InChI:

InChI=1/C17H22N2OS/c1-13-6-8-14(9-7-13)12-21-17-18-10-11-19(17)16(20)15-4-2-3-5-15/h6-9,15H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.83 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -4.917	SlogP: 3.88302	Reactive groups: 0

Topological Properties
Globularity: 0.0588826	Sterimol/B1: 3.12793	Sterimol/B2: 3.58594	Sterimol/B3: 3.69229
Sterimol/B4: 7.26955	Sterimol/L: 17.4344

Surface and Volume Properties
Accessible surface: 582.085	Positive charged surface: 408.412	Negative charged surface: 173.673	Volume: 304.25
Hydrophobic surface: 517.664	Hydrophilic surface: 64.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.